FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1520709688> ?p ?o ?g. }

• W1520709688 endingPage "101" @default.
• W1520709688 startingPage "88" @default.
• W1520709688 abstract "Early pharmacological studies of Aconitum and Delphinium sp. alkaloids suggested that these neurotoxins act at site 2 of voltage-gated Na(+) channel and allosterically modulate its function. Understanding structural requirements for these compounds to exhibit binding activity at voltage-gated Na(+) channel has been important in various fields. This paper reports quantum-chemical studies and quantitative structure-activity relationships (QSARs) based on a total of 65 natural alkaloids from two plant species, which includes both blockers and openers of sodium ion channel. A series of 18 antagonist alkaloids (9 blockers and 9 openers) have been studied using AM1 and DFT computational methods in order to reveal their structure-activity (structure-toxicity) relationship at electronic level. An examination of frontier orbitals obtained for ground and protonated forms of the compounds revealed that HOMOs and LUMOs were mainly represented by nitrogen atom and benzyl/benzoylester orbitals with -OH and -OCOCH(3) contributions. The results obtained from this research have confirmed the experimental findings suggesting that neurotoxins acting at type 2 receptor site of voltage-dependent sodium channel are activators and blockers with common structural features and differ only in efficacy. The energetic tendency of HOMO-LUMO energy gap can probably distinguish activators and blockers that have been observed. Genetic Algorithm with Multiple Linear Regression Analysis (GA-MLRA) technique was also applied for the generation of three-descriptor QSAR models for the set of 65 blockers. Additionally to the computational studies, the HOMO-LUMO gap descriptor in each obtained QSAR model has confirmed the crucial role of charge transfer in receptor-ligand interactions. A number of other descriptors such as logP, I(BEG), nNH2, nHDon, nCO have been selected as complementary ones to LUMO and their role in activity alteration has also been discussed." @default.
• W1520709688 created "2016-06-24" @default.
• W1520709688 creator A5010037740 @default.
• W1520709688 creator A5026733952 @default.
• W1520709688 creator A5041250292 @default.
• W1520709688 creator A5059174124 @default.
• W1520709688 creator A5078567166 @default.
• W1520709688 date "2008-04-01" @default.
• W1520709688 modified "2023-10-17" @default.
• W1520709688 title "Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels" @default.
• W1520709688 cites W1926691634 @default.
• W1520709688 cites W1967171977 @default.
• W1520709688 cites W1968591090 @default.
• W1520709688 cites W1975045875 @default.
• W1520709688 cites W1986878939 @default.
• W1520709688 cites W1996532790 @default.
• W1520709688 cites W2005018000 @default.
• W1520709688 cites W2007897539 @default.
• W1520709688 cites W2015814940 @default.
• W1520709688 cites W2018006643 @default.
• W1520709688 cites W2024248286 @default.
• W1520709688 cites W2028922575 @default.
• W1520709688 cites W2029002850 @default.
• W1520709688 cites W2036925887 @default.
• W1520709688 cites W2061417170 @default.
• W1520709688 cites W2065357717 @default.
• W1520709688 cites W2075365473 @default.
• W1520709688 cites W2081967787 @default.
• W1520709688 cites W2092971278 @default.
• W1520709688 cites W2113448091 @default.
• W1520709688 cites W2161855299 @default.
• W1520709688 cites W2324394837 @default.
• W1520709688 cites W2949367276 @default.
• W1520709688 cites W4312449835 @default.
• W1520709688 doi "https://doi.org/10.1016/j.compbiolchem.2007.10.003" @default.
• W1520709688 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5001567" @default.
• W1520709688 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18201930" @default.
• W1520709688 hasPublicationYear "2008" @default.
• W1520709688 type Work @default.
• W1520709688 sameAs 1520709688 @default.
• W1520709688 citedByCount "26" @default.
• W1520709688 countsByYear W15207096882012 @default.
• W1520709688 countsByYear W15207096882014 @default.
• W1520709688 countsByYear W15207096882015 @default.
• W1520709688 countsByYear W15207096882016 @default.
• W1520709688 countsByYear W15207096882018 @default.
• W1520709688 countsByYear W15207096882020 @default.
• W1520709688 countsByYear W15207096882021 @default.
• W1520709688 countsByYear W15207096882023 @default.
• W1520709688 crossrefType "journal-article" @default.
• W1520709688 hasAuthorship W1520709688A5010037740 @default.
• W1520709688 hasAuthorship W1520709688A5026733952 @default.
• W1520709688 hasAuthorship W1520709688A5041250292 @default.
• W1520709688 hasAuthorship W1520709688A5059174124 @default.
• W1520709688 hasAuthorship W1520709688A5078567166 @default.
• W1520709688 hasBestOaLocation W15207096882 @default.
• W1520709688 hasConcept C14158195 @default.
• W1520709688 hasConcept C164126121 @default.
• W1520709688 hasConcept C170493617 @default.
• W1520709688 hasConcept C178790620 @default.
• W1520709688 hasConcept C185592680 @default.
• W1520709688 hasConcept C18903297 @default.
• W1520709688 hasConcept C2777667214 @default.
• W1520709688 hasConcept C2780029364 @default.
• W1520709688 hasConcept C2781061982 @default.
• W1520709688 hasConcept C32909587 @default.
• W1520709688 hasConcept C50254741 @default.
• W1520709688 hasConcept C50952357 @default.
• W1520709688 hasConcept C537181965 @default.
• W1520709688 hasConcept C55493867 @default.
• W1520709688 hasConcept C71240020 @default.
• W1520709688 hasConcept C86803240 @default.
• W1520709688 hasConceptScore W1520709688C14158195 @default.
• W1520709688 hasConceptScore W1520709688C164126121 @default.
• W1520709688 hasConceptScore W1520709688C170493617 @default.
• W1520709688 hasConceptScore W1520709688C178790620 @default.
• W1520709688 hasConceptScore W1520709688C185592680 @default.
• W1520709688 hasConceptScore W1520709688C18903297 @default.
• W1520709688 hasConceptScore W1520709688C2777667214 @default.
• W1520709688 hasConceptScore W1520709688C2780029364 @default.
• W1520709688 hasConceptScore W1520709688C2781061982 @default.
• W1520709688 hasConceptScore W1520709688C32909587 @default.
• W1520709688 hasConceptScore W1520709688C50254741 @default.
• W1520709688 hasConceptScore W1520709688C50952357 @default.
• W1520709688 hasConceptScore W1520709688C537181965 @default.
• W1520709688 hasConceptScore W1520709688C55493867 @default.
• W1520709688 hasConceptScore W1520709688C71240020 @default.
• W1520709688 hasConceptScore W1520709688C86803240 @default.
• W1520709688 hasIssue "2" @default.
• W1520709688 hasLocation W15207096881 @default.
• W1520709688 hasLocation W15207096882 @default.
• W1520709688 hasLocation W15207096883 @default.
• W1520709688 hasLocation W15207096884 @default.
• W1520709688 hasOpenAccess W1520709688 @default.
• W1520709688 hasPrimaryLocation W15207096881 @default.
• W1520709688 hasRelatedWork W2043384756 @default.
• W1520709688 hasRelatedWork W2072676678 @default.
• W1520709688 hasRelatedWork W2360754995 @default.

• next